45ID

Complex structure of THZ-939 Fab bound to SARS-CoV-2 WT RBD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 31 2 1
Unit cell lengths	108.210, 108.210, 257.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.090 - 3.540
R-factor	0.2386
Rwork	0.237
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.562
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.21_5207: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.090	3.670
High resolution limit [Å]	3.540	3.540
Number of reflections	21976	2123
<I/σ(I)>	15.15
Completeness [%]	99.4
Redundancy	20
CC(1/2)	0.998	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M HEPES pH7.5,10%(w/v)PEG8000;8%(v/v)Ethylene glycol